ID: ALA2289321

Max Phase: Preclinical

Molecular Formula: C15H14N2O5S

Molecular Weight: 334.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1

Standard InChI:  InChI=1S/C15H14N2O5S/c1-8(18)9-5-4-6-10(13(9)14(19)20)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)

Standard InChI Key:  NEJZCVTYWKTMRI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.35

Molecular Weight (Monoisotopic): 334.0623

AlogP: 2.55

#Rotatable Bonds: 6

Polar Surface Area: 98.61

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.26

CX Basic pKa: 1.54

CX LogP: 2.85

CX LogD: -0.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.73

References

1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T.  (1996)  Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids,  21  (3): [10.1584/jpestics.21.293]

Source

Source(1):

• Scientific Literature